Structure of PDB 6mnp Chain A Binding Site BS02

Receptor Information
>6mnp Chain A (length=266) Species: 573 (Klebsiella pneumoniae) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LTNLVAEPFAKLEQDFGGSIGVYAMDTGSGATVSYRAEERFPLCSSFKGF
LAAAVLARSQQQAGLLDTPIRYGKNALVPWSPISEKYLTTGMTVAELSAA
AVQYSDNAAANLLLKELGGPAGLTAFMRSIGDTTFRLDRWELELNSAIPG
DARDTSSPRAVTESLQKLTLGSALAAPQRQQFVDWLKGNTTGNHRIRAAV
PADWAVGDKTGTCGVYGTANDYAVVWPTGRAPIVLAVYTRAPNKDDKHSE
AVIAAAARLALEGLGV
Ligand information
Ligand ID1CE
InChIInChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)
InChIKeyQSBQXAOOVSQABJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1N(Cc2[nH]nnn2)C=Nc3sc4CCCCc4c13
ACDLabs 10.04O=C1c3c4c(sc3N=CN1Cc2nnnn2)CCCC4
OpenEye OEToolkits 1.5.0C1CCc2c(c3c(s2)N=CN(C3=O)Cc4[nH]nnn4)C1
FormulaC12 H12 N6 O S
Name3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one
ChEMBLCHEMBL1213446
DrugBankDB06889
ZINCZINC000004511491
PDB chain6mnp Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6mnp Active-Site Druggability of Carbapenemases and Broad-Spectrum Inhibitor Discovery.
Resolution2.202 Å
Binding residue
(original residue number in PDB)		W105 S130 T216 T235 T237
Binding residue
(residue number reindexed from 1)		W80 S105 T191 T210 T212
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) S70 K73 S130 E166 K234 T237
Catalytic site (residue number reindexed from 1) S45 K48 S105 E141 K209 T212
Enzyme Commision number 3.5.2.6: beta-lactamase.
Gene Ontology
Molecular Function
GO:0008800 beta-lactamase activity
GO:0016787 hydrolase activity
Biological Process
GO:0017001 antibiotic catabolic process
GO:0030655 beta-lactam antibiotic catabolic process
GO:0046677 response to antibiotic

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Molecular Function
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Biological Process
External links
PDB RCSB:6mnp, PDBe:6mnp, PDBj:6mnp
PDBsum6mnp
PubMed30942078
UniProtQ9F663|BLKPC_KLEPN Carbapenem-hydrolyzing beta-lactamase KPC (Gene Name=bla)

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